Abstract
Advances in the capability and efficiency of quantum mechanics programs and the improvement in computer performance has pushed the applicability of first-principles simulation from the small molecule domain to the study of chemically realistic systems with high accuracy. In addition to furnishing atomistic details for reaction mechanisms, quantum mechanics-based simulation (e.g. density functional theory, DFT) enables the calculation of energetics and properties with an accuracy comparable to experiment. DFT simulation is a critical tool for catalysis and reactivity; improving the understanding of structure-reactivity relationships, providing invaluable details about productive and failure chemistries, and furnishing insight required for process optimization and control. Even more compelling is the in silico design of catalysts and reactive precursors with enhanced or highly differentiated reactivity. Schrödinger’s Materials Science Suite has unique model builders, an extremely efficient DFT engine, Jaguar1,2, automated DFT-based reactivity workflows, and analysis tools for the simulation, optimization, and discovery of effective, efficient, selective catalysts and reactive systems.

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